2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide

C18H17N5O6 — CID 41157780

IUPAC2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide
SMILESCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1cccc([N+](=O)[O-])c1)c(=O)n2C
InChIInChI=1S/C18H17N5O6/c1-10-8-19-16-14(15(10)29-3)17(25)22(18(26)21(16)2)9-13(24)20-11-5-4-6-12(7-11)23(27)28/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyZFVDLQMCPWTCQW-UHFFFAOYSA-N
MW399.36 g/mol
LogP0.96
Rot. Bonds5

About 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide

2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 41157780) has the molecular formula C18H17N5O6 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide
PubChem CID41157780
Molecular FormulaC18H17N5O6
Molecular Weight399.36 g/mol
Exact Mass399.12
IUPAC Name2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide
SMILESCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1cccc([N+](=O)[O-])c1)c(=O)n2C
InChIInChI=1S/C18H17N5O6/c1-10-8-19-16-14(15(10)29-3)17(25)22(18(26)21(16)2)9-13(24)20-11-5-4-6-12(7-11)23(27)28/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyZFVDLQMCPWTCQW-UHFFFAOYSA-N
XLogP0.96
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 26841348
4-[[2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 26841341
5-ethoxy-1,6-dimethyl-3-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 26841454
N-tert-butyl-2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 26841343
2-(5-ethoxy-6-ethyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide
CID 18567323
2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-methyl-N-phenylacetamide
CID 41157813
N-(3-nitrophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410167
N-(3,4-dimethoxyphenyl)-2-(5-ethoxy-6-ethyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18567331
2-(6-ethyl-5-methoxy-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
CID 18567230
2-(5-ethoxy-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 18567398
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-(3-nitrophenyl)acetamide
CID 39768144
ethyl 2-[[2-(6-ethyl-5-methoxy-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 41157839

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide (CID 41157780) is 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide is COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1cccc([N+](=O)[O-])c1)c(=O)n2C.
What is the InChIKey of 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is ZFVDLQMCPWTCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O6/c1-10-8-19-16-14(15(10)29-3)17(25)22(18(26)21(16)2)9-13(24)20-11-5-4-6-12(7-11)23(27)28/h4-8H,9H2,1-3H3,(H,20,24).
What are the key properties of 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide?
2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 399.36 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1,6-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 41157780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).